Journal of Chemical Physics, Vol.100, No.6, 4695-4698, 1994
Analytic Energy Gradients for the Equation-of-Motion Coupled-Cluster Method - Implementation and Application to the HCN/HNC System
A recently developed theory for calculating analytic first derivatives of the energy for excited states treated by the equation-of-motion coupled-cluster (EOM-CC) method has been implemented and applied to study potential energy surfaces in the HCN/HNC system. The EOM-CC singles and doubles (EOM-CCSD) approximation is used to predict equilibrium structures, energies, dipole moments, harmonic vibrational frequencies and infrared intensities of HCN and HNC isomers in both the ($) over tilde A(1)A" and ($) over tilde B(1)A’ excited states. In addition, the activated complex for HCN-->HNC isomerization in these states is investigated theoretically for the first time.
Keywords:PRODUCT DECOMPOSITION APPROACH;MANY-BODY METHODS;EXCITATION-ENERGIES;ELECTRONIC STATES;EXCITED-STATES;HARTREE-FOCK;HCN;DERIVATIVES;FORMALISM;SPECTRUM